RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0224199
RefMet name	Methional diethyl acetal
Systematic name	1,1-diethoxy-3-(methylsulfanyl)propane
Synonyms	PubChem Synonyms
Exact mass	178.102751 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C8H18O2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49445 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	FKAZTVDSOBDTFU-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Ethers
Sub Class	Dialkyl ethers
Distribution of Methional diethyl acetal in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Methional diethyl acetal
External Links
Pubchem CID	85521
HMDB ID	HMDB0041608
Chemspider ID	77130
EPA CompTox	DTXCID6090580
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)